ChemSpider 2D Image | MFCD00781778 | C16H16N2O3S

MFCD00781778

  • Molecular FormulaC16H16N2O3S
  • Average mass316.375 Da
  • Monoisotopic mass316.088165 Da
  • ChemSpider ID586368

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(3-Pyridinylcarbonyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[(3-pyridinylcarbonyl)amino]-, methyl ester [ACD/Index Name]
Methyl 2-[(3-pyridinylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
methyl 2-[(pyridin-3-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Methyl-2-[(3-pyridinylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00781778
2-[(Pyridine-3-carbonyl)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
301694-34-8 [RN]
AC1LDRH1
AC1Q42LQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/36800035 [DBID]
BAS 00483385 [DBID]
ZINC00035545 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 446.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.5±28.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 85.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 529.52
    ACD/KOC (pH 5.5): 3097.05
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 531.22
    ACD/KOC (pH 7.4): 3107.00
    Polar Surface Area: 97 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 235.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-010  (Modified Grain method)
    Subcooled liquid VP: 4.41E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.84
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  782.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.908E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -12.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9360
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2221  (months      )
   Biowin4 (Primary Survey Model) :   3.6699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1691
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1362
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.88E-006 Pa (4.41E-008 mm Hg)
  Log Koa (Koawin est  ): 15.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  1.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7032 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1067
      Log Koc:  3.028 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.711 (BCF = 51.41)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.965E+011  hours   (8.187E+009 days)
    Half-Life from Model Lake : 2.144E+012  hours   (8.931E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.58e-007       3.97         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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